material 版 (精华区)

发信人: chumsdock (微笑服务), 信区: material       
标  题: 非晶作业：BCC结构原子配位数的python代码
发信站: BBS 听涛站 (Fri Oct 15 13:39:08 2004), 转信

前面n段略……

for a1 in [0.0,1.0,2.0,3.0,4.0,5.0]:
        for a2 in[0.0,1.0,2.0,3.0,4.0,5.0]:
                for a3 in[0.0,1.0,2.0,3.0,4.0,5.0]:
                        for item in uvw:
                                if [a1,a2,a3] in fullset(item): break
                        else:
                                distance=a1**2+a2**2+a3**2
                                number=len(fullset([a1,a2,a3]))
                                temp=info([[a1,a2,a3],number,distance])
                                fullinfo.append(temp)
                                uvw.append([a1,a2,a3])
for a1 in (0.5,1.5,2.5,3.5,4.5):
        for a2 in (0.5,1.5,2.5,3.5,4.5):
                for a3 in (0.5,1.5,2.5,3.5,4.5):
                        for item in uvw:
                                if item in fullset([a1,a2,a3]): break
                        else:
                                distance=(a1**2+a2**2+a3**2)
                                number=len(fullset([a1,a2,a3]))
                                temp=info([[a1,a2,a3],number,distance])
                                fullinfo.append(temp)
                                uvw.append([a1,a2,a3])

只有这一段与FCC不同

【 在 chumsdock (微笑服务) 的大作中提到: 】
: def fullset(setitem):
:   if setitem==[]: return []
:   res=[]
:   set=setitem
:   seq=[0,1,2]
:   for i in seq:
:     for j in seq:
:       if i!=j:
:         for k in seq:
:           if not (k==j or k==i):
:             if [set[i],set[j],set[k]] not in res : 
: ...................

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